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Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

B1B95/TZVP

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3258 3118   58 A'   3060  
2 A' 3190 3052   -8 A'   3060  
3 A' 3180 3043   28 A'   3015  
4 A' 3164 3028   30 A'   2998  
5 A' 3164 3027   29 A'   2998  
6 A' 3151 3015   77 A'   2938  
7 A' 3052 2920   1 A'   2919  
8 A' 1741 1666   10 A'   1656  
9 A' 1683 1610   8 A'   1602  
10 A' 1495 1430   -15 A'   1445  
11 A' 1474 1411   -24 A'   1435  
12 A' 1421 1360   -31 A'   1391  
13 A' 1398 1338   -19 A'   1357  
14 A' 1323 1266   -34 A'   1300  
15 A' 1294 1238   -16 A'   1254  
16 A' 1195 1144   -25 A'   1169  
17 A' 1066 1020   -5 A'   1025  
18 A' 973 931   -33 A'   964  
19 A' 905 866   26 A'   840  
20 A' 620 593   -34 A'   627  
21 A' 389 372   -30 A'   402  
22 A' 219 209   65 A'   144  
23 A" 3102 2968   -7 A"   2975  
24 A" 1483 1419   -52 A"   1471  
25 A" 1061 1016   7 A"   1009  
26 A" 1045 1000   3 A"   997  
27 A" 1001 958   37 A"   921  
28 A" 945 904   -2 A"   906  
29 A" 809 774   1 A"   773  
30 A" 648 620   -7 A"   627  
31 A" 362 346   -110 A"   456  
32 A" 142 136   -35 A"   171  
33 A" 120 115           
The calculated vibrational frequencies were scaled by 0.9569

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.